Diamond

Tutorial

Set up globus compute endpoint

Before we start, we need to create a globus compute endpoint in a HPC. Config samples can be find in endpoint_configs. Run the following commands in target HPC to initialize the endpoint

pip install globus-compute-endpoint
globus-compute-endpoint configure {{ endpoint_name }} Diamond/endpoint_configs/{{ HPC }}/{{ config_file }}
globus-compute-endpoint start endpoint_name

Run scripts in remote hpc via diamond

login

Run

diamond-hpc get-oauth2-url-and-login

This cli will return an oauth2 url and wait for the user input, open the url in your broswer and follow the authorization process, finally you will get a token. Copy the token and input it back to the terminal, finish the authorization process

register container

1. create an container build endpoint by configure and start custom-image-builder-config.yaml in the globus endpoint server
2. run the following command(substitude the relevent text with your config)

diamond-hpc register-container --endpoint_id e099b614-c95e-4148-8ed9-6bd4684b92bc --work_path /work/09912/haotianxie/frontera --image_file_name 
openfold --base_image gcyang/openfold:0.1

This process may take a long time.

submit task via script file

1. create an container build endpoint by start endpoint in the globus endpoint server
2. run the following command(substitude the relevent text with your config)

diamond-hpc run-task-from-script --cmd_script /home/hotine/work/Diamond/example/sample_task/openfold_single_node_task --endpoint_id fb1ffeec-aa63-4136-8a49-f3f24608d36f --container_id a20b806c-29a8-44b4-97b6-591434ca9365 --log_path /work/09912/haotianxie/frontera/openfold_demo_single_node.log